9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

C42H35N3O+2 — CID 170188593

IUPAC9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
SMILESC=CC1C(C2c3ccc4c(oc5nc(C)ccc54)c3-c3cc(-c4ccc(C(C)C)cc4)cc[n+]32)c2ccccc2-c2cccc[n+]21
InChIInChI=1S/C42H35N3O/c1-5-35-38(31-11-7-6-10-30(31)36-12-8-9-22-44(35)36)40-34-20-19-32-33-18-13-26(4)43-42(33)46-41(32)39(34)37-24-29(21-23-45(37)40)28-16-14-27(15-17-28)25(2)3/h5-25,35,38,40H,1H2,2-4H3/q+2
InChIKeySQYCVVZMGQYAPZ-UHFFFAOYSA-N
MW597.76 g/mol
LogP9.42
Rot. Bonds4

About 9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (PubChem CID 170188593) has the molecular formula C42H35N3O+2 and a molecular weight of 597.76 g/mol. Its IUPAC name is 9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
PubChem CID170188593
Molecular FormulaC42H35N3O+2
Molecular Weight597.76 g/mol
Exact Mass597.28
IUPAC Name9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
SMILESC=CC1C(C2c3ccc4c(oc5nc(C)ccc54)c3-c3cc(-c4ccc(C(C)C)cc4)cc[n+]32)c2ccccc2-c2cccc[n+]21
InChIInChI=1S/C42H35N3O/c1-5-35-38(31-11-7-6-10-30(31)36-12-8-9-22-44(35)36)40-34-20-19-32-33-18-13-26(4)43-42(33)46-41(32)39(34)37-24-29(21-23-45(37)40)28-16-14-27(15-17-28)25(2)3/h5-25,35,38,40H,1H2,2-4H3/q+2
InChIKeySQYCVVZMGQYAPZ-UHFFFAOYSA-N
XLogP9.42
TPSA33.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene with MolForge

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Related Compounds

(Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine
CID 170044217
2,7-dimethyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-4-pyridin-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157120520
14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene
CID 175619513
(Z)-1-[7-[2-(6-ethenyl-9-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine
CID 170044064
9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 170442204
8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 140861492
3-(1-ethenyl-3-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)-5,13-dimethyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene
CID 166972586
2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 157252382
8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123785520
2-methyl-8-[4-(3-propan-2-ylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 90121498
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664
[6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
CID 174099755

Frequently Asked Questions

What is the IUPAC name of 9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The IUPAC name of 9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (CID 170188593) is 9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.
What is the SMILES notation for 9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The canonical SMILES for 9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is C=CC1C(C2c3ccc4c(oc5nc(C)ccc54)c3-c3cc(-c4ccc(C(C)C)cc4)cc[n+]32)c2ccccc2-c2cccc[n+]21.
What is the InChIKey of 9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The InChIKey is SQYCVVZMGQYAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N3O/c1-5-35-38(31-11-7-6-10-30(31)36-12-8-9-22-44(35)36)40-34-20-19-32-33-18-13-26(4)43-42(33)46-41(32)39(34)37-24-29(21-23-45(37)40)28-16-14-27(15-17-28)25(2)3/h5-25,35,38,40H,1H2,2-4H3/q+2.
What are the key properties of 9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene has a molecular weight of 597.76 g/mol, XLogP of 9.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is sourced from PubChem (CID 170188593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).